1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one

C19H26N4O2 — CID 125022823

IUPAC1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
SMILESO=C(CCn1ncc2ccccc21)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C19H26N4O2/c24-18(7-11-23-17-6-2-1-5-16(17)13-20-23)22-12-8-19(25,15-22)14-21-9-3-4-10-21/h1-2,5-6,13,25H,3-4,7-12,14-15H2/t19-/m0/s1
InChIKeyYTGMUHVQCNBKIP-IBGZPJMESA-N
MW342.44 g/mol
LogP1.49
Rot. Bonds5

About 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one

1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one (PubChem CID 125022823) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
PubChem CID125022823
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
SMILESO=C(CCn1ncc2ccccc21)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C19H26N4O2/c24-18(7-11-23-17-6-2-1-5-16(17)13-20-23)22-12-8-19(25,15-22)14-21-9-3-4-10-21/h1-2,5-6,13,25H,3-4,7-12,14-15H2/t19-/m0/s1
InChIKeyYTGMUHVQCNBKIP-IBGZPJMESA-N
XLogP1.49
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one (CID 125022823) is 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one is O=C(CCn1ncc2ccccc21)N1CC[C@](O)(CN2CCCC2)C1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one?
The InChIKey is YTGMUHVQCNBKIP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N4O2/c24-18(7-11-23-17-6-2-1-5-16(17)13-20-23)22-12-8-19(25,15-22)14-21-9-3-4-10-21/h1-2,5-6,13,25H,3-4,7-12,14-15H2/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one?
1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one has a molecular weight of 342.44 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one is sourced from PubChem (CID 125022823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).